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12L_1_49

Structure Data

Name

12L_1_49

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

20.678

UC volume (Å³)

386.883

avg. TD₁₀

367

Lattice Parameters

8.732

19.396

4.157

90.000

146.670

90.000

Topological Data

CS and VS

CS T1	1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103
VS T1	6_{2}.6_{2}.6_{3}.6_{6}.6_{4}.6_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_12L_1_49_2D_bgbmin.cif
# energy = 0.541712
#FD = 20.68 T-atoms/1000 Angstroms^3

_cell_length_a           8.7324
_cell_length_b           19.3957
_cell_length_c           4.1572
_cell_angle_alpha        90.0000
_cell_angle_beta         146.6697
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20407 0.18373 0.66055
O O_11_1 0.00000 0.19875 1.00000
O O_11_2 0.00000 0.12883 0.50000
O O_11_3 0.50000 0.15598 1.00000
O O_11_4 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.541712

_iza_sc_FrameworkDensity = 20.678022

_iza_sc_avgTD10 = 366.000

loop_
_iza_sc_CoordinationSequence
1 4 12 20 26 33 40 47 54 61 68 75 82 89 96 103

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{3}.6_{6}.6_{4}.6_{4}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.204067 0.183726 0.660553
EDGE 1 -0.204067 0.183726 -0.660553
EDGE 1 -0.204067 0.183726 0.339447
EDGE 1 0.795933 0.183726 1.339447
EDGE 1 0.295933 0.316274 1.339447

#MMJT_TO_anneal_parms 10 8.732417930 19.395679579 4.157210760 2.559869762 0.204066811 0.183725856 0.660552574 0.198750708 0.128831561 0.155976041 0.541712328
# Graph Descriptor
# 12
# 1
# 0 
# 4
# 0 3 0
# 0 4 0
# 0 8 0
# 0 17 0

Viewer

12L_1_49

CIF file

CGD file